MMsINC Database Search


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MMsINC code: MMs01661123

Type: Neutral
Formula: C₁₈H₂₃N₅S+2

SMILES:

S=C(Nc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2)NCC[NH+](C)C

InChI:

InChI=1/C18H21N5S/c1-23(2)12-11-19-18(24)20-14-9-7-13(8-10-14)17-21-15-5-3-4-6-16(15)22-17/h3-10H,11-12H2,1-2H3,(H,21,22)(H2,19,20,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2945 kcal/mol

Physical Properties
Molecular Weight: 341.483 g/mol	logS: -5.5993	SlogP: 1.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0178295	Sterimol/B1: 2.6858	Sterimol/B2: 3.69028	Sterimol/B3: 4.1814
Sterimol/B4: 4.87692	Sterimol/L: 22.1749

Surface and Volume Properties
Accessible surface: 648.959	Positive charged surface: 453.848	Negative charged surface: 195.11	Volume: 344.375
Hydrophobic surface: 437.463	Hydrophilic surface: 211.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01661124
ENAMINE-ZINC06314103